2-methylthiolane

• ChemBase ID: 303719
• Molecular Formular: C5H10S
• Molecular Mass: 102.1979
• Monoisotopic Mass: 102.05032132
• SMILES: CC1CCCS1
• Canonical SMILES: CC1CCCS1
• InChI: InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3
• InChIKey: AJPGNQYBSTXCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiolane
• IUPAC Traditional name: 2-methylthiolane
• Synonyms: 2-Methyltetrahydrothiophene; 2-甲基四氢噻吩

Database IDs

• CAS Number: 1795-09-1
• EC Number: 217-270-2
• MDL Number: MFCD00015539

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7346181
• LogD (pH = 7.4): 1.7346181
• Log P: 1.7346181
• Molar Refractivity: 30.9991 cm^3
• Polarizability: 12.2815485 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 132°C
• Density: 0.96

Safety Information

• European Hazard Symbols: X
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22-36/37/38
• Safety Statements: 7-26-33-36/37-43-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98+%